The basis set convergence of the Hartree–Fock energy for H3+, Li2 and N2
The basis set convergence of the Hartree–Fock energy for H3+, Li2 and N2
复制标题
H3+、Li2 和 N2 的 Hartree-Fock 能量的基组收敛
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
F. Jensen
中科院分区：
文献类型：
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作者：
F. Jensen
用完全优化的基函数描述了H~(3+)、Li~(2+)和N_2分子的哈特里-福克能量的收敛，结果表明，指数行为比逆幂关系能更好地描述 能量的收敛。这既是关于给定类型的基函数的数量的情况，也是关于所包括的最高角动量函数的情况。H3+的哈特里-福克极限估计为−1.300372125哈特里。
Abstract. By using completely optimized basis functions it is shown that the convergence of the Hartree–Fock energy for the H3+, Li2 and N2 molecules is significantly better described by exponential behavior than by inverse power dependence. This is the case both with respect to the number of basis functions of a given type and with respect to the highest angular momentum function included. The Hartree–Fock limit for H3+ is estimated to be −1.300372125 hartree.